3-pyridin-3-ylpropyl 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate

C19H21FN2O3S — CID 78772419

IUPAC3-pyridin-3-ylpropyl 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
SMILESCC(SCC(=O)Nc1ccc(F)cc1)C(=O)OCCCc1cccnc1
InChIInChI=1S/C19H21FN2O3S/c1-14(19(24)25-11-3-5-15-4-2-10-21-12-15)26-13-18(23)22-17-8-6-16(20)7-9-17/h2,4,6-10,12,14H,3,5,11,13H2,1H3,(H,22,23)
InChIKeyQYCAKFAKEKDISK-UHFFFAOYSA-N
MW376.45 g/mol
LogP3.46
Rot. Bonds9

About 3-pyridin-3-ylpropyl 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate

3-pyridin-3-ylpropyl 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate (PubChem CID 78772419) has the molecular formula C19H21FN2O3S and a molecular weight of 376.45 g/mol. Its IUPAC name is 3-pyridin-3-ylpropyl 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate.

Molecular Properties

Compound Name3-pyridin-3-ylpropyl 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
PubChem CID78772419
Molecular FormulaC19H21FN2O3S
Molecular Weight376.45 g/mol
Exact Mass376.13
IUPAC Name3-pyridin-3-ylpropyl 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
SMILESCC(SCC(=O)Nc1ccc(F)cc1)C(=O)OCCCc1cccnc1
InChIInChI=1S/C19H21FN2O3S/c1-14(19(24)25-11-3-5-15-4-2-10-21-12-15)26-13-18(23)22-17-8-6-16(20)7-9-17/h2,4,6-10,12,14H,3,5,11,13H2,1H3,(H,22,23)
InChIKeyQYCAKFAKEKDISK-UHFFFAOYSA-N
XLogP3.46
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-pyridin-3-ylpropyl 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-pyridin-3-ylpropyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate
CID 78772420
3-pyridin-4-ylpropyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate
CID 78772213
2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-(2-pyridin-3-ylethyl)acetamide
CID 55555065
3-pyridin-3-ylpropyl (2R)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
CID 94332991
(2-fluorophenyl) 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 78776955
[2-(dimethylamino)-2-oxoethyl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 7892752
[(2S)-1-amino-1-oxopropan-2-yl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 7892847
2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[3-(4-methoxyphenyl)propyl]propanamide
CID 55920006
2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-(4-phenylbutan-2-yl)propanamide
CID 51157929
(3-methyl-1,2,4-oxadiazol-5-yl)methyl (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 32751861
(4-cyanophenyl)methyl 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 18207158
(3-chlorophenyl) 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 78777185

Frequently Asked Questions

What is the IUPAC name of 3-pyridin-3-ylpropyl 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate?
The IUPAC name of 3-pyridin-3-ylpropyl 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate (CID 78772419) is 3-pyridin-3-ylpropyl 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate.
What is the SMILES notation for 3-pyridin-3-ylpropyl 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate?
The canonical SMILES for 3-pyridin-3-ylpropyl 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate is CC(SCC(=O)Nc1ccc(F)cc1)C(=O)OCCCc1cccnc1.
What is the InChIKey of 3-pyridin-3-ylpropyl 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate?
The InChIKey is QYCAKFAKEKDISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O3S/c1-14(19(24)25-11-3-5-15-4-2-10-21-12-15)26-13-18(23)22-17-8-6-16(20)7-9-17/h2,4,6-10,12,14H,3,5,11,13H2,1H3,(H,22,23).
What are the key properties of 3-pyridin-3-ylpropyl 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate?
3-pyridin-3-ylpropyl 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate has a molecular weight of 376.45 g/mol, XLogP of 3.46, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-3-ylpropyl 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate is sourced from PubChem (CID 78772419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).